methyl 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetate

C14H16F3NO4S — CID 139607548

IUPACmethyl 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetate
SMILESCOC(=O)Cc1cc2c(c(S(C)(=O)=O)c1)NC(C(F)(F)F)CC2
InChIInChI=1S/C14H16F3NO4S/c1-22-12(19)7-8-5-9-3-4-11(14(15,16)17)18-13(9)10(6-8)23(2,20)21/h5-6,11,18H,3-4,7H2,1-2H3
InChIKeyHOOLXHHNDJGPAH-UHFFFAOYSA-N
MW351.35 g/mol
LogP2.09
Rot. Bonds3

About methyl 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetate

methyl 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetate (PubChem CID 139607548) has the molecular formula C14H16F3NO4S and a molecular weight of 351.35 g/mol. Its IUPAC name is methyl 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetate
PubChem CID139607548
Molecular FormulaC14H16F3NO4S
Molecular Weight351.35 g/mol
Exact Mass351.08
IUPAC Namemethyl 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetate
SMILESCOC(=O)Cc1cc2c(c(S(C)(=O)=O)c1)NC(C(F)(F)F)CC2
InChIInChI=1S/C14H16F3NO4S/c1-22-12(19)7-8-5-9-3-4-11(14(15,16)17)18-13(9)10(6-8)23(2,20)21/h5-6,11,18H,3-4,7H2,1-2H3
InChIKeyHOOLXHHNDJGPAH-UHFFFAOYSA-N
XLogP2.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetate?
The IUPAC name of methyl 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetate (CID 139607548) is methyl 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetate.
What is the SMILES notation for methyl 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetate?
The canonical SMILES for methyl 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetate is COC(=O)Cc1cc2c(c(S(C)(=O)=O)c1)NC(C(F)(F)F)CC2.
What is the InChIKey of methyl 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetate?
The InChIKey is HOOLXHHNDJGPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4S/c1-22-12(19)7-8-5-9-3-4-11(14(15,16)17)18-13(9)10(6-8)23(2,20)21/h5-6,11,18H,3-4,7H2,1-2H3.
What are the key properties of methyl 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetate?
methyl 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetate has a molecular weight of 351.35 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-methylsulfonyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetate is sourced from PubChem (CID 139607548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).